Abstract
Physico–chemical characterization of nanoparticles in the context of their transport and fate in the environment is an important challenge for risk assessment of nanomaterials. One of the main characteristics that defines the behavior of nanoparticles in solution is zeta potential (ζ). In this paper, we have demonstrated the relationship between zeta potential and a series of intrinsic physico–chemical features of 15 metal oxide nanoparticles revealed by computational study. The here-developed quantitative structure–property relationship model (nano-QSPR) was able to predict the ζ of metal oxide nanoparticles utilizing only two descriptors: (i) the spherical size of nanoparticles, a parameter from numerical analysis of transmission electron microscopy (TEM) images, and (ii) the energy of the highest occupied molecular orbital per metal atom, a theoretical descriptor calculated by quantum mechanics at semiempirical level of theory (PM6 method). The obtained consensus model is characterized by reasonably go...
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